#his-met heme c, quantum charge from F. Autenrieth,J. Computational Chemistry,25,13, 2004, by Agnes 
CONFLIST HCQ        HCQBK HCQ01 HCQ+1 

NATOM    HCQBK      0
NATOM    HCQ01      87
NATOM    HCQ+1      87

IATOM    HCQ01 eCB  0
IATOM    HCQ01 1HBe 1
IATOM    HCQ01 2HBe 2
IATOM    HCQ01 eSG  3
IATOM    HCQ01 fCB  4
IATOM    HCQ01 1HBf 5
IATOM    HCQ01 2HBf 6
IATOM    HCQ01 fSG  7
IATOM    HCQ01 aCB  8
IATOM    HCQ01 1HB  9
IATOM    HCQ01 2HB  10
IATOM    HCQ01 aCG  11
IATOM    HCQ01 aND1 12
IATOM    HCQ01 aHD1 13
IATOM    HCQ01 aCE1 14
IATOM    HCQ01 aHE1 15
IATOM    HCQ01 aNE2 16
IATOM    HCQ01 aCD2 17
IATOM    HCQ01 aHD2 18
IATOM    HCQ01 bCB  19
IATOM    HCQ01 3HB  20
IATOM    HCQ01 4HB  21
IATOM    HCQ01 bCG  22
IATOM    HCQ01 1HG  23
IATOM    HCQ01 2HG  24
IATOM    HCQ01 bSD  25
IATOM    HCQ01 bCE  26
IATOM    HCQ01 1HE  27
IATOM    HCQ01 2HE  28
IATOM    HCQ01 3HE  29
IATOM    HCQ01 FE   30
IATOM    HCQ01  CHA 31
IATOM    HCQ01  CHB 32
IATOM    HCQ01  CHC 33
IATOM    HCQ01  CHD 34
IATOM    HCQ01  N A 35
IATOM    HCQ01  C1A 36
IATOM    HCQ01  C2A 37
IATOM    HCQ01  C3A 38
IATOM    HCQ01  C4A 39
IATOM    HCQ01  CMA 40
IATOM    HCQ01  N B 41
IATOM    HCQ01  C1B 42
IATOM    HCQ01  C2B 43
IATOM    HCQ01  C3B 44
IATOM    HCQ01  CAB 45
IATOM    HCQ01  CBB 46
IATOM    HCQ01  C4B 47
IATOM    HCQ01  CMB 48
IATOM    HCQ01  N C 49
IATOM    HCQ01  C1C 50
IATOM    HCQ01  C2C 51
IATOM    HCQ01  C3C 52
IATOM    HCQ01  C4C 53
IATOM    HCQ01  CMC 54
IATOM    HCQ01  CAC 55
IATOM    HCQ01  CBC 56
IATOM    HCQ01  N D 57
IATOM    HCQ01  C1D 58
IATOM    HCQ01  C2D 59
IATOM    HCQ01  C3D 60
IATOM    HCQ01  C4D 61
IATOM    HCQ01  CMD 62
IATOM    HCQ01  HHA 63
IATOM    HCQ01  HHB 64
IATOM    HCQ01  HHC 65
IATOM    HCQ01  HHD 66
IATOM    HCQ01 1HMA 67
IATOM    HCQ01 2HMA 68
IATOM    HCQ01 3HMA 69
IATOM    HCQ01 1HMB 70
IATOM    HCQ01 2HMB 71
IATOM    HCQ01 3HMB 72
IATOM    HCQ01  HAB 73
IATOM    HCQ01 1HBB 74
IATOM    HCQ01 3HBB 75
IATOM    HCQ01 2HBB 76
IATOM    HCQ01 1HMC 77
IATOM    HCQ01 2HMC 78
IATOM    HCQ01 3HMC 79
IATOM    HCQ01  HAC 80
IATOM    HCQ01 1HBC 81
IATOM    HCQ01 2HBC 82
IATOM    HCQ01 3HBC 83
IATOM    HCQ01 1HMD 84
IATOM    HCQ01 2HMD 85
IATOM    HCQ01 3HMD 86
IATOM    HCQ+1 eCB  0
IATOM    HCQ+1 1HBe 1
IATOM    HCQ+1 2HBe 2
IATOM    HCQ+1 eSG  3
IATOM    HCQ+1 fCB  4
IATOM    HCQ+1 1HBf 5
IATOM    HCQ+1 2HBf 6
IATOM    HCQ+1 fSG  7
IATOM    HCQ+1 aCB  8
IATOM    HCQ+1 1HB  9
IATOM    HCQ+1 2HB  10
IATOM    HCQ+1 aCG  11
IATOM    HCQ+1 aND1 12
IATOM    HCQ+1 aHD1 13
IATOM    HCQ+1 aCE1 14
IATOM    HCQ+1 aHE1 15
IATOM    HCQ+1 aNE2 16
IATOM    HCQ+1 aCD2 17
IATOM    HCQ+1 aHD2 18
IATOM    HCQ+1 bCB  19
IATOM    HCQ+1 3HB  20
IATOM    HCQ+1 4HB  21
IATOM    HCQ+1 bCG  22
IATOM    HCQ+1 1HG  23
IATOM    HCQ+1 2HG  24
IATOM    HCQ+1 bSD  25
IATOM    HCQ+1 bCE  26
IATOM    HCQ+1 1HE  27
IATOM    HCQ+1 2HE  28
IATOM    HCQ+1 3HE  29
IATOM    HCQ+1 FE   30
IATOM    HCQ+1  CHA 31
IATOM    HCQ+1  CHB 32
IATOM    HCQ+1  CHC 33
IATOM    HCQ+1  CHD 34
IATOM    HCQ+1  N A 35
IATOM    HCQ+1  C1A 36
IATOM    HCQ+1  C2A 37
IATOM    HCQ+1  C3A 38
IATOM    HCQ+1  C4A 39
IATOM    HCQ+1  CMA 40
IATOM    HCQ+1  N B 41
IATOM    HCQ+1  C1B 42
IATOM    HCQ+1  C2B 43
IATOM    HCQ+1  C3B 44
IATOM    HCQ+1  CAB 45
IATOM    HCQ+1  CBB 46
IATOM    HCQ+1  C4B 47
IATOM    HCQ+1  CMB 48
IATOM    HCQ+1  N C 49
IATOM    HCQ+1  C1C 50
IATOM    HCQ+1  C2C 51
IATOM    HCQ+1  C3C 52
IATOM    HCQ+1  C4C 53
IATOM    HCQ+1  CMC 54
IATOM    HCQ+1  CAC 55
IATOM    HCQ+1  CBC 56
IATOM    HCQ+1  N D 57
IATOM    HCQ+1  C1D 58
IATOM    HCQ+1  C2D 59
IATOM    HCQ+1  C3D 60
IATOM    HCQ+1  C4D 61
IATOM    HCQ+1  CMD 62
IATOM    HCQ+1  HHA 63
IATOM    HCQ+1  HHB 64
IATOM    HCQ+1  HHC 65
IATOM    HCQ+1  HHD 66
IATOM    HCQ+1 1HMA 67
IATOM    HCQ+1 2HMA 68
IATOM    HCQ+1 3HMA 69
IATOM    HCQ+1 1HMB 70
IATOM    HCQ+1 2HMB 71
IATOM    HCQ+1 3HMB 72
IATOM    HCQ+1  HAB 73
IATOM    HCQ+1 1HBB 74
IATOM    HCQ+1 3HBB 75
IATOM    HCQ+1 2HBB 76
IATOM    HCQ+1 1HMC 77
IATOM    HCQ+1 2HMC 78
IATOM    HCQ+1 3HMC 79
IATOM    HCQ+1  HAC 80
IATOM    HCQ+1 1HBC 81
IATOM    HCQ+1 2HBC 82
IATOM    HCQ+1 3HBC 83
IATOM    HCQ+1 1HMD 84
IATOM    HCQ+1 2HMD 85
IATOM    HCQ+1 3HMD 86

ATOMNAME HCQ01    0 eCB 
ATOMNAME HCQ01    1 1HBe
ATOMNAME HCQ01    2 2HBe
ATOMNAME HCQ01    3 eSG 
ATOMNAME HCQ01    4 fCB 
ATOMNAME HCQ01    5 1HBf
ATOMNAME HCQ01    6 2HBf
ATOMNAME HCQ01    7 fSG 
ATOMNAME HCQ01    8 aCB 
ATOMNAME HCQ01    9 1HB 
ATOMNAME HCQ01   10 2HB 
ATOMNAME HCQ01   11 aCG 
ATOMNAME HCQ01   12 aND1
ATOMNAME HCQ01   13 aHD1
ATOMNAME HCQ01   14 aCE1
ATOMNAME HCQ01   15 aHE1
ATOMNAME HCQ01   16 aNE2
ATOMNAME HCQ01   17 aCD2
ATOMNAME HCQ01   18 aHD2
ATOMNAME HCQ01   19 bCB 
ATOMNAME HCQ01   20 3HB 
ATOMNAME HCQ01   21 4HB 
ATOMNAME HCQ01   22 bCG 
ATOMNAME HCQ01   23 1HG
ATOMNAME HCQ01   24 2HG
ATOMNAME HCQ01   25 bSD 
ATOMNAME HCQ01   26 bCE
ATOMNAME HCQ01   27 1HE
ATOMNAME HCQ01   28 2HE
ATOMNAME HCQ01   29 3HE
ATOMNAME HCQ01   30 FE  
ATOMNAME HCQ01   31  CHA
ATOMNAME HCQ01   32  CHB
ATOMNAME HCQ01   33  CHC
ATOMNAME HCQ01   34  CHD
ATOMNAME HCQ01   35  N A
ATOMNAME HCQ01   36  C1A
ATOMNAME HCQ01   37  C2A
ATOMNAME HCQ01   38  C3A
ATOMNAME HCQ01   39  C4A
ATOMNAME HCQ01   40  CMA
ATOMNAME HCQ01   41  N B
ATOMNAME HCQ01   42  C1B
ATOMNAME HCQ01   43  C2B
ATOMNAME HCQ01   44  C3B
ATOMNAME HCQ01   45  CAB
ATOMNAME HCQ01   46  CBB
ATOMNAME HCQ01   47  C4B
ATOMNAME HCQ01   48  CMB
ATOMNAME HCQ01   49  N C
ATOMNAME HCQ01   50  C1C
ATOMNAME HCQ01   51  C2C
ATOMNAME HCQ01   52  C3C
ATOMNAME HCQ01   53  C4C
ATOMNAME HCQ01   54  CMC
ATOMNAME HCQ01   55  CAC
ATOMNAME HCQ01   56  CBC
ATOMNAME HCQ01   57  N D
ATOMNAME HCQ01   58  C1D
ATOMNAME HCQ01   59  C2D
ATOMNAME HCQ01   60  C3D
ATOMNAME HCQ01   61  C4D
ATOMNAME HCQ01   62  CMD
ATOMNAME HCQ01   63  HHA
ATOMNAME HCQ01   64  HHB
ATOMNAME HCQ01   65  HHC
ATOMNAME HCQ01   66  HHD
ATOMNAME HCQ01   67 1HMA
ATOMNAME HCQ01   68 2HMA
ATOMNAME HCQ01   69 3HMA
ATOMNAME HCQ01   70 1HMB
ATOMNAME HCQ01   71 2HMB
ATOMNAME HCQ01   72 3HMB
ATOMNAME HCQ01   73  HAB
ATOMNAME HCQ01   74 1HBB
ATOMNAME HCQ01   75 3HBB
ATOMNAME HCQ01   76 2HBB
ATOMNAME HCQ01   77 1HMC
ATOMNAME HCQ01   78 2HMC
ATOMNAME HCQ01   79 3HMC
ATOMNAME HCQ01   80  HAC
ATOMNAME HCQ01   81 1HBC
ATOMNAME HCQ01   82 2HBC
ATOMNAME HCQ01   83 3HBC
ATOMNAME HCQ01   84 1HMD
ATOMNAME HCQ01   85 2HMD
ATOMNAME HCQ01   86 3HMD
ATOMNAME HCQ+1    0 eCB 
ATOMNAME HCQ+1    1 1HBe
ATOMNAME HCQ+1    2 2HBe
ATOMNAME HCQ+1    3 eSG 
ATOMNAME HCQ+1    4 fCB 
ATOMNAME HCQ+1    5 1HBf
ATOMNAME HCQ+1    6 2HBf
ATOMNAME HCQ+1    7 fSG 
ATOMNAME HCQ+1    8 aCB 
ATOMNAME HCQ+1    9 1HB 
ATOMNAME HCQ+1   10 2HB 
ATOMNAME HCQ+1   11 aCG 
ATOMNAME HCQ+1   12 aND1
ATOMNAME HCQ+1   13 aHD1
ATOMNAME HCQ+1   14 aCE1
ATOMNAME HCQ+1   15 aHE1
ATOMNAME HCQ+1   16 aNE2
ATOMNAME HCQ+1   17 aCD2
ATOMNAME HCQ+1   18 aHD2
ATOMNAME HCQ+1   19 bCB 
ATOMNAME HCQ+1   20 3HB 
ATOMNAME HCQ+1   21 4HB 
ATOMNAME HCQ+1   22 bCG 
ATOMNAME HCQ+1   23 1HG
ATOMNAME HCQ+1   24 2HG
ATOMNAME HCQ+1   25 bSD 
ATOMNAME HCQ+1   26 bCE
ATOMNAME HCQ+1   27 1HE
ATOMNAME HCQ+1   28 2HE
ATOMNAME HCQ+1   29 3HE
ATOMNAME HCQ+1   30 FE  
ATOMNAME HCQ+1   31  CHA
ATOMNAME HCQ+1   32  CHB
ATOMNAME HCQ+1   33  CHC
ATOMNAME HCQ+1   34  CHD
ATOMNAME HCQ+1   35  N A
ATOMNAME HCQ+1   36  C1A
ATOMNAME HCQ+1   37  C2A
ATOMNAME HCQ+1   38  C3A
ATOMNAME HCQ+1   39  C4A
ATOMNAME HCQ+1   40  CMA
ATOMNAME HCQ+1   41  N B
ATOMNAME HCQ+1   42  C1B
ATOMNAME HCQ+1   43  C2B
ATOMNAME HCQ+1   44  C3B
ATOMNAME HCQ+1   45  CAB
ATOMNAME HCQ+1   46  CBB
ATOMNAME HCQ+1   47  C4B
ATOMNAME HCQ+1   48  CMB
ATOMNAME HCQ+1   49  N C
ATOMNAME HCQ+1   50  C1C
ATOMNAME HCQ+1   51  C2C
ATOMNAME HCQ+1   52  C3C
ATOMNAME HCQ+1   53  C4C
ATOMNAME HCQ+1   54  CMC
ATOMNAME HCQ+1   55  CAC
ATOMNAME HCQ+1   56  CBC
ATOMNAME HCQ+1   57  N D
ATOMNAME HCQ+1   58  C1D
ATOMNAME HCQ+1   59  C2D
ATOMNAME HCQ+1   60  C3D
ATOMNAME HCQ+1   61  C4D
ATOMNAME HCQ+1   62  CMD
ATOMNAME HCQ+1   63  HHA
ATOMNAME HCQ+1   64  HHB
ATOMNAME HCQ+1   65  HHC
ATOMNAME HCQ+1   66  HHD
ATOMNAME HCQ+1   67 1HMA
ATOMNAME HCQ+1   68 2HMA
ATOMNAME HCQ+1   69 3HMA
ATOMNAME HCQ+1   70 1HMB
ATOMNAME HCQ+1   71 2HMB
ATOMNAME HCQ+1   72 3HMB
ATOMNAME HCQ+1   73  HAB
ATOMNAME HCQ+1   74 1HBB
ATOMNAME HCQ+1   75 3HBB
ATOMNAME HCQ+1   76 2HBB
ATOMNAME HCQ+1   77 1HMC
ATOMNAME HCQ+1   78 2HMC
ATOMNAME HCQ+1   79 3HMC
ATOMNAME HCQ+1   80  HAC
ATOMNAME HCQ+1   81 1HBC
ATOMNAME HCQ+1   82 2HBC
ATOMNAME HCQ+1   83 3HBC
ATOMNAME HCQ+1   84 1HMD
ATOMNAME HCQ+1   85 2HMD
ATOMNAME HCQ+1   86 3HMD
##












#1.Basic Conformer Information: name, pka, em, rxn. 
# THIS SECTION IS79 TO BE CALIBRATED !!!
#23456789A123456789B123456789C
PROTON   HCQ01      0
PKA      HCQ01      0.0
ELECTRON HCQ01      0
EM       HCQ01      0.0
#RXN      HCQ01      0.0 #-0.5 #from hem.tpl -Yifan, used in the oxidase 2006 paper # 
RXN      HCQ01      -2.96

PROTON   HCQ+1      0
PKA      HCQ+1      0.0
ELECTRON HCQ+1      -1
EM       HCQ+1      -15 # -70 
#RXN      HCQ+1      0.0 #-11.1 # #from hem.tpl -Yifan, used in the oxidase 2006 paper
RXN      HCQ+1      -11.22

#2.Structure ]Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
# z-CyszZZz
CONNECT  HCQ01 eCB  sp3        0   1HBe  0   2HBe  0   eSG  LIG   CA
CONNECT  HCQ01 1HBe s          0   eCB   
CONNECT  HCQ01 2HBe s          0   eCB   
CONNECT  HCQ01 eSG  ion        0    CAB  0   eCB  
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ01 fCB  sp3        0   1HBf  0   2HBf  0   fSG  LIG   CA
CONNECT  HCQ01 1HBf s          0   fCB   0   2HBf
CONNECT  HCQ01 2HBf s          0   fCB   0   1HBf
CONNECT  HCQ01 fSG  ion        0    CAC  0   fCB
#his
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ01 aCB  sp3       0    aCG  0    1HB  0    2HB   LIG  CA
CONNECT  HCQ01 1HB  s         0    aCB
CONNECT  HCQ01 2HB  s         0    aCB
CONNECT  HCQ01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HCQ01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HCQ01 aHD1 s         0    aND1
CONNECT  HCQ01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HCQ01 aHE1 s         0    aCE1
CONNECT  HCQ01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HCQ01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HCQ01 aHD2 s         0    aCD2
#met
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ01 bCB  sp3       0    bCG  0    3HB  0    4HB   LIG  CA
CONNECT  HCQ01 3HB  s         0    bCB
CONNECT  HCQ01 4HB  s         0    bCB
CONNECT  HCQ01 bCG  sp3       0    bCB  0    bSD  0    1HG   0    2HG  
CONNECT  HCQ01 1HG  s         0    bCG      
CONNECT  HCQ01 2HG  s         0    bCG
CONNECT  HCQ01 bSD  sp3       0    bCG  0    bCE  0    FE
CONNECT  HCQ01 bCE  sp3       0    bSD  0    1HE  0    2HE   0   3HE   
CONNECT  HCQ01 1HE  s         0    bCE 
CONNECT  HCQ01 2HE  s         0    bCE
CONNECT  HCQ01 3HE  s         0    bCE
#heme
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ01 FE   sp3d2     0     N A 0     N C 0    aNE2 0    bSD   
CONNECT  HCQ01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HCQ01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HCQ01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HCQ01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HCQ01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HCQ01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HCQ01  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HCQ01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HCQ01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HCQ01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HCQ01  N B sp2       0     C1B 0     C4B
CONNECT  HCQ01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HCQ01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HCQ01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HCQ01  CAB sp3       0     C3B 0     CBB 0     HAB 0    eSG 
CONNECT  HCQ01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HCQ01  C4B sp2       0     C3B 0     CHC 0     N B
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HCQ01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HCQ01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HCQ01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HCQ01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HCQ01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HCQ01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HCQ01  CAC sp3       0     C3C 0     CBC 0     HAC 0    fSG
CONNECT  HCQ01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HCQ01  N D sp2       0     C1D 0     C4D
CONNECT  HCQ01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HCQ01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HCQ01  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HCQ01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HCQ01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HCQ01  HHA s         0     CHA
CONNECT  HCQ01  HHB s         0     CHB
CONNECT  HCQ01  HHC s         0     CHC
CONNECT  HCQ01  HHD s         0     CHD
CONNECT  HCQ01 1HMA s         0     CMA
CONNECT  HCQ01 2HMA s         0     CMA
CONNECT  HCQ01 3HMA s         0     CMA
CONNECT  HCQ01 1HMB s         0     CMB
CONNECT  HCQ01 2HMB s         0     CMB
CONNECT  HCQ01 3HMB s         0     CMB
CONNECT  HCQ01  HAB s         0     CAB
CONNECT  HCQ01 1HBB s         0     CBB
CONNECT  HCQ01 3HBB s         0     CBB
CONNECT  HCQ01 2HBB s         0     CBB
CONNECT  HCQ01 1HMC s         0     CMC
CONNECT  HCQ01 2HMC s         0     CMC
CONNECT  HCQ01 3HMC s         0     CMC
CONNECT  HCQ01  HAC s         0     CAC
CONNECT  HCQ01 1HBC s         0     CBC
CONNECT  HCQ01 2HBC s         0     CBC
CONNECT  HCQ01 3HBC s         0     CBC
CONNECT  HCQ01 1HMD s         0     CMD
CONNECT  HCQ01 2HMD s         0     CMD
CONNECT  HCQ01 3HMD s         0     CMD

#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
# z-CyszZZz
CONNECT  HCQ+1 eCB  sp3        0   1HBe  0   2HBe  0   eSG  LIG   CA
CONNECT  HCQ+1 1HBe s          0   eCB   
CONNECT  HCQ+1 2HBe s          0   eCB   
CONNECT  HCQ+1 eSG  ion        0    CAB  0   eCB  
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ+1 fCB  sp3        0   1HBf  0   2HBf  0   fSG  LIG   CA
CONNECT  HCQ+1 1HBf s          0   fCB   0   2HBf
CONNECT  HCQ+1 2HBf s          0   fCB   0   1HBf
CONNECT  HCQ+1 fSG  ion        0    CAC  0   fCB
#his
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ+1 aCB  sp3       0    aCG  0    1HB  0    2HB   LIG  CA
CONNECT  HCQ+1 1HB  s         0    aCB
CONNECT  HCQ+1 2HB  s         0    aCB
CONNECT  HCQ+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HCQ+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HCQ+1 aHD1 s         0    aND1
CONNECT  HCQ+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HCQ+1 aHE1 s         0    aCE1
CONNECT  HCQ+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HCQ+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HCQ+1 aHD2 s         0    aCD2
#met
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ+1 bCB  sp3       0    bCG  0    3HB  0    4HB   LIG  CA
CONNECT  HCQ+1 3HB  s         0    bCB
CONNECT  HCQ+1 4HB  s         0    bCB
CONNECT  HCQ+1 bCG  sp3       0    bCB  0    bSD  0    1HG   0   2HG   
CONNECT  HCQ+1 1HG  s         0    bCG
CONNECT  HCQ+1 2HG  s         0    bCG
CONNECT  HCQ+1 bSD  sp3       0    bCG  0    bCE  0    FE
CONNECT  HCQ+1 bCE  sp3       0    bSD  0    1HE  0    2HE   0   3HE   
CONNECT  HCQ+1 1HE  s         0    bCE
CONNECT  HCQ+1 2HE  s         0    bCE
CONNECT  HCQ+1 3HE  s         0    bCE
#heme
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ+1 FE   sp3d2     0     N A 0     N C 0    aNE2 0    bSD   
CONNECT  HCQ+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HCQ+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HCQ+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HCQ+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HCQ+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HCQ+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HCQ+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HCQ+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HCQ+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HCQ+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HCQ+1  N B sp2       0     C1B 0     C4B
CONNECT  HCQ+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HCQ+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HCQ+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HCQ+1  CAB sp3       0     C3B 0     CBB 0     HAB 0    eSG 
CONNECT  HCQ+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HCQ+1  C4B sp2       0     C3B 0     CHC 0     N B
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HCQ+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HCQ+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HCQ+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HCQ+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HCQ+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HCQ+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HCQ+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HCQ+1  CAC sp3       0     C3C 0     CBC 0     HAC 0    fSG
CONNECT  HCQ+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HCQ+1  N D sp2       0     C1D 0     C4D
CONNECT  HCQ+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HCQ+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HCQ+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HCQ+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HCQ+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HCQ+1  HHA s         0     CHA
CONNECT  HCQ+1  HHB s         0     CHB
CONNECT  HCQ+1  HHC s         0     CHC
CONNECT  HCQ+1  HHD s         0     CHD
CONNECT  HCQ+1 1HMA s         0     CMA
CONNECT  HCQ+1 2HMA s         0     CMA
CONNECT  HCQ+1 3HMA s         0     CMA
CONNECT  HCQ+1 1HMB s         0     CMB
CONNECT  HCQ+1 2HMB s         0     CMB
CONNECT  HCQ+1 3HMB s         0     CMB
CONNECT  HCQ+1  HAB s         0     CAB
CONNECT  HCQ+1 1HBB s         0     CBB
CONNECT  HCQ+1 3HBB s         0     CBB
CONNECT  HCQ+1 2HBB s         0     CBB
CONNECT  HCQ+1 1HMC s         0     CMC
CONNECT  HCQ+1 2HMC s         0     CMC
CONNECT  HCQ+1 3HMC s         0     CMC
CONNECT  HCQ+1  HAC s         0     CAC
CONNECT  HCQ+1 1HBC s         0     CBC
CONNECT  HCQ+1 2HBC s         0     CBC
CONNECT  HCQ+1 3HBC s         0     CBC
CONNECT  HCQ+1 1HMD s         0     CMD
CONNECT  HCQ+1 2HMD s         0     CMD
CONNECT  HCQ+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HCQ   FE   1.45
RADIUS   HCQ    CAB 1.80
RADIUS   HCQ    CBB 1.80
RADIUS   HCQ    CHA 1.80
RADIUS   HCQ    CHB 1.80
RADIUS   HCQ    CHC 1.80
RADIUS   HCQ    CHD 1.80
RADIUS   HCQ    N A 1.50
RADIUS   HCQ    C1A 1.80
RADIUS   HCQ    C2A 1.80
RADIUS   HCQ    C3A 1.80
RADIUS   HCQ    C4A 1.80
RADIUS   HCQ    CMA 1.80
RADIUS   HCQ    N B 1.50
RADIUS   HCQ    C1B 1.80
RADIUS   HCQ    C2B 1.80
RADIUS   HCQ    C3B 1.80
RADIUS   HCQ    C4B 1.80
RADIUS   HCQ    CMB 1.80
RADIUS   HCQ    N C 1.50
RADIUS   HCQ    C1C 1.80
RADIUS   HCQ    C2C 1.80
RADIUS   HCQ    C3C 1.80
RADIUS   HCQ    C4C 1.80
RADIUS   HCQ    CMC 1.80
RADIUS   HCQ    N D 1.50
RADIUS   HCQ    C1D 1.80
RADIUS   HCQ    C2D 1.80
RADIUS   HCQ    C3D 1.80
RADIUS   HCQ    C4D 1.80
RADIUS   HCQ    CMD 1.80
RADIUS   HCQ    CAC 1.70
RADIUS   HCQ    CBC 1.70
RADIUS   HCQ    HHA 1.00
RADIUS   HCQ    HHB 1.00
RADIUS   HCQ    HHC 1.00
RADIUS   HCQ    HHD 1.00
RADIUS   HCQ   1HMA 1.00
RADIUS   HCQ   2HMA 1.00
RADIUS   HCQ   3HMA 1.00
RADIUS   HCQ   1HMB 1.00
RADIUS   HCQ   2HMB 1.00
RADIUS   HCQ   3HMB 1.00
RADIUS   HCQ    HAB 1.00
RADIUS   HCQ   2HAB 1.00
RADIUS   HCQ   1HBB 1.00
RADIUS   HCQ   2HBB 1.00
RADIUS   HCQ   3HBB 1.00
RADIUS   HCQ   1HMC 1.00
RADIUS   HCQ   2HMC 1.00
RADIUS   HCQ   3HMC 1.00
RADIUS   HCQ    HAC 1.00
RADIUS   HCQ   1HBC 1.00
RADIUS   HCQ   2HBC 1.00
RADIUS   HCQ   3HBC 1.00
RADIUS   HCQ   1HMD 1.00
RADIUS   HCQ   2HMD 1.00
RADIUS   HCQ   3HMD 1.00
RADIUS   HCQ   aCB  2.00
RADIUS   HCQ   1HB  1.00
RADIUS   HCQ   2HB  1.00
RADIUS   HCQ   aCG  1.70
RADIUS   HCQ   aND1 1.50
RADIUS   HCQ   aHD1 1.00
RADIUS   HCQ   aCE1 1.70
RADIUS   HCQ   aHE1 1.00
RADIUS   HCQ   aNE2 1.50
RADIUS   HCQ   aCD2 1.70
RADIUS   HCQ   aHD2 1.00

RADIUS   HCQ   bCB  2.00
RADIUS   HCQ   3HB  0.00
RADIUS   HCQ   4HB  0.00
RADIUS   HCQ   bCG  2.00
RADIUS   HCQ   1HG  0.00
RADIUS   HCQ   2HG  0.00
RADIUS   HCQ   bSD  1.85
RADIUS   HCQ   bCE  2.00
RADIUS   HCQ   1HE  0.00
RADIUS   HCQ   2HE  0.00
RADIUS   HCQ   3HE  0.00

RADIUS   HCQ   eCB  2.00
RADIUS   HCQ   1HBe 0.00
RADIUS   HCQ   2HBe 0.00
RADIUS   HCQ   eSG  1.85

RADIUS   HCQ   fCB  2.00
RADIUS   HCQ   1HBf 0.00
RADIUS   HCQ   2HBf 0.00
RADIUS   HCQ   fSG  1.85

CHARGE   HCQ01 FE     1.20
CHARGE   HCQ01  N A  -0.76
CHARGE   HCQ01  N B  -0.76
CHARGE   HCQ01  N C  -0.76
CHARGE   HCQ01  N D  -0.76
CHARGE   HCQ01  CHA  -0.19
CHARGE   HCQ01  CHB  -0.19
CHARGE   HCQ01  CHC  -0.19
CHARGE   HCQ01  CHD  -0.19
CHARGE   HCQ01  C1A   0.32
CHARGE   HCQ01  C2A   0.07
CHARGE   HCQ01  C3A   0.07
CHARGE   HCQ01  C4A   0.32
CHARGE   HCQ01  CMA  -0.10
CHARGE   HCQ01  C1B   0.32
CHARGE   HCQ01  C2B   0.07
CHARGE   HCQ01  C3B   0.07
CHARGE   HCQ01  CAB  -0.16
CHARGE   HCQ01  CBB   0.00
CHARGE   HCQ01  C4B   0.32
CHARGE   HCQ01  CMB  -0.10
CHARGE   HCQ01  C1C   0.32
CHARGE   HCQ01  C2C   0.07
CHARGE   HCQ01  C3C   0.07
CHARGE   HCQ01  C4C   0.32
CHARGE   HCQ01  CMC  -0.10
CHARGE   HCQ01  CAC  -0.16
CHARGE   HCQ01  CBC   0.00
CHARGE   HCQ01  C1D   0.32
CHARGE   HCQ01  C2D   0.07
CHARGE   HCQ01  C3D   0.07
CHARGE   HCQ01  C4D   0.32
CHARGE   HCQ01  CMD  -0.10

CHARGE   HCQ+1 FE     1.3515
CHARGE   HCQ+1  N A  -0.7485
CHARGE   HCQ+1  N B  -0.7485
CHARGE   HCQ+1  N C  -0.7485
CHARGE   HCQ+1  N D  -0.7485
CHARGE   HCQ+1  CHA  -0.1485
CHARGE   HCQ+1  CHB  -0.1485
CHARGE   HCQ+1  CHC  -0.1485
CHARGE   HCQ+1  CHD  -0.1485
CHARGE   HCQ+1  C1A   0.3315
CHARGE   HCQ+1  C2A   0.0815
CHARGE   HCQ+1  C3A   0.0815
CHARGE   HCQ+1  C4A   0.3315
CHARGE   HCQ+1  CMA  -0.0585
CHARGE   HCQ+1  C1B   0.3315
CHARGE   HCQ+1  C2B   0.0815
CHARGE   HCQ+1  C3B   0.0815
CHARGE   HCQ+1  CAB  -0.1685
CHARGE   HCQ+1  CBB   0.0315
CHARGE   HCQ+1  C4B   0.3315
CHARGE   HCQ+1  CMB  -0.0585
CHARGE   HCQ+1  C1C   0.3315
CHARGE   HCQ+1  C2C   0.0815
CHARGE   HCQ+1  C3C   0.0815
CHARGE   HCQ+1  C4C   0.3315
CHARGE   HCQ+1  CMC  -0.0585
CHARGE   HCQ+1  CAC  -0.1685
CHARGE   HCQ+1  CBC   0.0315
CHARGE   HCQ+1  C1D   0.3315
CHARGE   HCQ+1  C2D   0.0815
CHARGE   HCQ+1  C3D   0.0815
CHARGE   HCQ+1  C4D   0.3315
CHARGE   HCQ+1  CMD  -0.0585

CHARGE   HCQ01 aCB   -0.07
CHARGE   HCQ01 aCG    0.32
CHARGE   HCQ01 aNE2  -0.49
CHARGE   HCQ01 aCE1   0.49
CHARGE   HCQ01 aHE1   0.0
CHARGE   HCQ01 aND1  -0.20
CHARGE   HCQ01 aHD1   0.0
CHARGE   HCQ01 aCD2   0.10
CHARGE   HCQ01 aHD2   0.0
CHARGE   HCQ01 bCB    0.00
CHARGE   HCQ01 bCG   -0.05
CHARGE   HCQ01 bCE   -0.08
CHARGE   HCQ01 bSD    0.22
CHARGE   HCQ01 eCB    0.25    
CHARGE   HCQ01 1HBe   0.0   
CHARGE   HCQ01 2HBe   0.0
CHARGE   HCQ01 eSG   -0.27 
CHARGE   HCQ01 fCB    0.25      
CHARGE   HCQ01 1HBf   0.0
CHARGE   HCQ01 2HBf   0.0
CHARGE   HCQ01 fSG   -0.27
   
CHARGE   HCQ+1 aCB   -0.04
CHARGE   HCQ+1 aCG    0.32
CHARGE   HCQ+1 aNE2  -0.51
CHARGE   HCQ+1 aCE1   0.51
CHARGE   HCQ+1 aHE1   0.0
CHARGE   HCQ+1 aND1  -0.160
CHARGE   HCQ+1 aHD1   0.0
CHARGE   HCQ+1 aCD2   0.120
CHARGE   HCQ+1 aHD2   0.0
CHARGE   HCQ+1 bCB    0.040
CHARGE   HCQ+1 bCG   -0.070
CHARGE   HCQ+1 bCE   -0.040 
CHARGE   HCQ+1 bSD    0.230 
CHARGE   HCQ+1 eCB    0.25 
CHARGE   HCQ+1 1HBe   0.0 
CHARGE   HCQ+1 2HBe   0.0
CHARGE   HCQ+1 eSG   -0.23 
CHARGE   HCQ+1 fCB    0.25
CHARGE   HCQ+1 1HBf   0.0 
CHARGE   HCQ+1 2HBf   0.0 
CHARGE   HCQ+1 fSG   -0.23  

TORSION  HCQ   1HMA  CMA  C3A  C2A  f        0.0         2      0.00
TORSION  HCQ   1HMD  CMD  C2D  C3D  f        0.0         2      0.00

